X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 298 0.9M-1.2M sodium citrate tribasic dihydrate, 0.1M sodium cacodylate
Unit Cell:
a: 94.781 Å b: 61.709 Å c: 120.085 Å α: 90.000° β: 102.065° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.73 Solvent Content: 55.00
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION MOLECULAR REPLACEMENT FREE R-VALUE 2.00 58.72 44390 2158 96.43 0.2158 0.2419 52.83
Data Collection
Overall
Resolution Limit (High) Resolution Limit (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
2.00 58.72 96.7 ? ? 11.4 2.9 ? 44415 ? ? 41.65
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 2.00 2.05 ? ? ? 1.9 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON ESRF BEAMLINE MASSIF-3 0.967697 ESRF MASSIF-3
Software
Software Name Purpose Version
DIALS data reduction .
Aimless data scaling .
MOLREP phasing .
REFMAC refinement 5
Coot model building .
PDB-REDO refinement .
PHENIX refinement 1.21.2-5419
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